Try beta.chemspider
2-Amino-N-(2-methoxybenzyl)-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COc1ccccc1CNC(=O)c2c3c(nc4ccccc4n3)n(c2N)CCCN5CCOCC5
InChI=1S/C26H30N6O3/c1-34-21-10-5-2-7-18(21)17-28-26(33)22-23-25(30-20-9-4-3-8-19(20)29-23)32(24(22)27)12-6-11-31-13-15-35-16-14-31/h2-5,7-10H,6,11-17,27H2,1H3,(H,28,33)
TWLUTHNOGHJNOM-UHFFFAOYSA-N
CSID:1491290, http://www.chemspider.com/Chemical-Structure.1491290.html (accessed 10:16, Apr 30, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.74 (Adapted Stein & Brown method) Melting Pt (deg C): 314.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-017 (Modified Grain method) Subcooled liquid VP: 5.58E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.411 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4277.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.730E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -24.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0773 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6397 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3813 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4161 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.44E-012 Pa (5.58E-014 mm Hg) Log Koa (Koawin est ): 26.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E+005 Octanol/air (Koa) model: 2.69E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 390.4226 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.725 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.494E+005 Log Koc: 5.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.539 (BCF = 3.462) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 9.11E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.4E+023 hours (5.834E+021 days) Half-Life from Model Lake : 1.527E+024 hours (6.364E+022 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.22e-012 0.658 1000 Water 34.4 4.32e+003 1000 Soil 65.5 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 2.21e+003 hr
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